methyl (1S,8aS)-3,6,6-trimethyl-4-oxo-1,4a,5,7,8,8a-hexahydronaphthalene-1-carboxylate

C15H22O3 — CID 90894172

IUPACmethyl (1S,8aS)-3,6,6-trimethyl-4-oxo-1,4a,5,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@H]1C=C(C)C(=O)C2CC(C)(C)CC[C@@H]21
InChIInChI=1S/C15H22O3/c1-9-7-11(14(17)18-4)10-5-6-15(2,3)8-12(10)13(9)16/h7,10-12H,5-6,8H2,1-4H3/t10-,11-,12?/m1/s1
InChIKeyHDDKZXKNQBOKQM-XFKKCKKNSA-N
MW250.34 g/mol
LogP2.75
Rot. Bonds1

About methyl (1S,8aS)-3,6,6-trimethyl-4-oxo-1,4a,5,7,8,8a-hexahydronaphthalene-1-carboxylate

methyl (1S,8aS)-3,6,6-trimethyl-4-oxo-1,4a,5,7,8,8a-hexahydronaphthalene-1-carboxylate (PubChem CID 90894172) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (1S,8aS)-3,6,6-trimethyl-4-oxo-1,4a,5,7,8,8a-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,8aS)-3,6,6-trimethyl-4-oxo-1,4a,5,7,8,8a-hexahydronaphthalene-1-carboxylate
PubChem CID90894172
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl (1S,8aS)-3,6,6-trimethyl-4-oxo-1,4a,5,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@H]1C=C(C)C(=O)C2CC(C)(C)CC[C@@H]21
InChIInChI=1S/C15H22O3/c1-9-7-11(14(17)18-4)10-5-6-15(2,3)8-12(10)13(9)16/h7,10-12H,5-6,8H2,1-4H3/t10-,11-,12?/m1/s1
InChIKeyHDDKZXKNQBOKQM-XFKKCKKNSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,8aS)-3,6,6-trimethyl-4-oxo-1,4a,5,7,8,8a-hexahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
1,2,4b-Trimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442756
2,4b-Dimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442760
methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
CID 155532075
methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
CID 162648018
Methyl (2,5,5,8a-tetramethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl)acetate
CID 2850485
Tessaric acid methyl ester
CID 44397517
methyl (1S,4aS,10aR)-1,4a-dimethyl-5,6-dioxo-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 145980417
ethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate
CID 164610900
methyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 118722627
Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
CID 4420786
Labd-7-en-15-oic acid, 6-oxo-, methyl ester
CID 630546

Frequently Asked Questions

What is the IUPAC name of methyl (1S,8aS)-3,6,6-trimethyl-4-oxo-1,4a,5,7,8,8a-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1S,8aS)-3,6,6-trimethyl-4-oxo-1,4a,5,7,8,8a-hexahydronaphthalene-1-carboxylate (CID 90894172) is methyl (1S,8aS)-3,6,6-trimethyl-4-oxo-1,4a,5,7,8,8a-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,8aS)-3,6,6-trimethyl-4-oxo-1,4a,5,7,8,8a-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,8aS)-3,6,6-trimethyl-4-oxo-1,4a,5,7,8,8a-hexahydronaphthalene-1-carboxylate is COC(=O)[C@@H]1C=C(C)C(=O)C2CC(C)(C)CC[C@@H]21.
What is the InChIKey of methyl (1S,8aS)-3,6,6-trimethyl-4-oxo-1,4a,5,7,8,8a-hexahydronaphthalene-1-carboxylate?
The InChIKey is HDDKZXKNQBOKQM-XFKKCKKNSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-7-11(14(17)18-4)10-5-6-15(2,3)8-12(10)13(9)16/h7,10-12H,5-6,8H2,1-4H3/t10-,11-,12?/m1/s1.
What are the key properties of methyl (1S,8aS)-3,6,6-trimethyl-4-oxo-1,4a,5,7,8,8a-hexahydronaphthalene-1-carboxylate?
methyl (1S,8aS)-3,6,6-trimethyl-4-oxo-1,4a,5,7,8,8a-hexahydronaphthalene-1-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,8aS)-3,6,6-trimethyl-4-oxo-1,4a,5,7,8,8a-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 90894172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).